MMsINC Database Search


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MMsINC code: MMs00165012

Type: Neutral
Formula: C₂₁H₂₀FN₃O₂

SMILES:

Fc1ccc(cc1)-c1nc(nc(c1)-c1ccc(OC)cc1)N1CCOCC1

InChI:

InChI=1/C21H20FN3O2/c1-26-18-8-4-16(5-9-18)20-14-19(15-2-6-17(22)7-3-15)23-21(24-20)25-10-12-27-13-11-25/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.069 kcal/mol

Physical Properties
Molecular Weight: 365.408 g/mol	logS: -6.24409	SlogP: 3.7949	Reactive groups: 0

Topological Properties
Globularity: 0.0204422	Sterimol/B1: 3.00867	Sterimol/B2: 3.14705	Sterimol/B3: 6.26274
Sterimol/B4: 8.10232	Sterimol/L: 16.8061

Surface and Volume Properties
Accessible surface: 631.189	Positive charged surface: 404.957	Negative charged surface: 213.729	Volume: 343.375
Hydrophobic surface: 567.147	Hydrophilic surface: 64.042

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.